#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:54:16 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179083 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/45/4304545.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4304545
loop_
_publ_author_name
'Tünde Tunyogi'
'Andrea Deák'
'Gábor Tárkányi'
'Péter Király'
'Gábor Pálinkás'
_publ_contact_author_address
; Institute of Structural Chemistry,
  Chemical Research Center of the Hungarian Academy of Sciences,
  H-1525 Budapest,
  P.O.Box 17,
  Hungary
;
_publ_contact_author_email       deak@chemres.hu
_publ_contact_author_fax         00-36-1-438-1143
_publ_contact_author_name        'Andrea Deák'
_publ_contact_author_phone       00-36-1-438-1161/327
_publ_section_title
;
Solvent-Assisted Spontaneous Resolution of a 16-Membered Ring Containing
Gold(I) Showing Short Au...Au Aurophilic Interaction and a Figure-Eight
Conformation
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2049
_journal_page_last               2055
_journal_paper_doi               10.1021/ic702059v
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety
'C72 H54 Au2 N2 O2 P4, 3(C H4 O), 2(N O3), H2 O'
_chemical_formula_sum            'C75 H68 Au2 N4 O12 P4'
_chemical_formula_weight         1735.15
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.7471(17)
_cell_length_b                   18.000(2)
_cell_length_c                   25.977(3)
_cell_measurement_reflns_used    88536
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      3.08
_cell_volume                     6895.5(14)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'WinGX (Farrugia, 1999), PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      103(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'R Axis Rapid'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0960
_diffrn_reflns_av_sigmaI/netI    0.0587
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            83193
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         3.08
_exptl_absorpt_coefficient_mu    4.409
_exptl_absorpt_correction_T_max  0.5186
_exptl_absorpt_correction_T_min  0.3267
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.671
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       trapezoidal
_exptl_crystal_F_000             3440
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.714
_refine_diff_density_min         -1.027
_refine_diff_density_rms         0.126
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.007(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     871
_refine_ls_number_reflns         12066
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0403
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0306P)²+31.0827P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0877
_refine_ls_wR_factor_ref         0.0904
_reflns_number_gt                11143
_reflns_number_total             12066
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic702059v-file003_1.cif
_cod_data_source_block           complex1
_cod_database_code               4304545
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.79097(2) 1.016093(17) 0.947707(11) 0.02184(8) Uani 1 1 d . . .
Au2 Au 0.82136(2) 0.882313(17) 0.890704(11) 0.02191(8) Uani 1 1 d . . .
P1 P 0.92889(14) 1.07713(11) 0.94390(8) 0.0235(4) Uani 1 1 d . . .
P2 P 0.88283(15) 0.82363(12) 0.96243(8) 0.0231(5) Uani 1 1 d . . .
P3 P 0.79123(16) 0.91266(12) 0.80581(8) 0.0244(4) Uani 1 1 d . . .
P4 P 0.63521(13) 0.99643(11) 0.95009(8) 0.0221(4) Uani 1 1 d . . .
N1 N 1.1676(5) 0.8994(4) 0.8655(3) 0.0315(17) Uani 1 1 d . . .
H1N H 1.2225 0.8935 0.8529 0.038 Uiso 1 1 calc R . .
N2 N 0.6609(5) 1.1803(4) 0.8000(3) 0.0367(19) Uani 1 1 d . . .
H2N H 0.6458 1.2193 0.7815 0.044 Uiso 1 1 calc R . .
O1 O 1.0229(4) 0.9303(3) 0.9288(2) 0.0234(13) Uani 1 1 d . . .
O2 O 0.6771(4) 1.0389(3) 0.8439(2) 0.0282(13) Uani 1 1 d . . .
C1 C 1.0110(5) 1.0532(5) 0.8949(3) 0.0276(18) Uani 1 1 d . . .
C2 C 1.0384(6) 1.1055(6) 0.8581(4) 0.040(2) Uani 1 1 d . . .
H2 H 1.0090 1.1523 0.8561 0.048 Uiso 1 1 calc R . .
C3 C 1.1086(8) 1.0885(6) 0.8245(4) 0.053(3) Uani 1 1 d . . .
H3 H 1.1277 1.1245 0.8000 0.063 Uiso 1 1 calc R . .
C4 C 1.1505(7) 1.0215(6) 0.8261(3) 0.043(2) Uani 1 1 d . . .
H4 H 1.1987 1.0111 0.8029 0.052 Uiso 1 1 calc R . .
C5 C 1.1233(6) 0.9681(5) 0.8614(3) 0.028(2) Uani 1 1 d . . .
C6 C 1.1240(5) 0.8413(5) 0.8894(3) 0.0250(17) Uani 1 1 d . . .
C7 C 1.1534(5) 0.7674(5) 0.8847(3) 0.030(2) Uani 1 1 d . . .
H7 H 1.2068 0.7558 0.8658 0.036 Uiso 1 1 calc R . .
C8 C 1.1035(6) 0.7118(5) 0.9078(3) 0.035(2) Uani 1 1 d . . .
H8 H 1.1240 0.6619 0.9052 0.042 Uiso 1 1 calc R . .
C9 C 1.0256(6) 0.7264(4) 0.9344(3) 0.0252(18) Uani 1 1 d . . .
H9 H 0.9917 0.6868 0.9490 0.030 Uiso 1 1 calc R . .
C10 C 0.9952(5) 0.8011(4) 0.9403(3) 0.0228(18) Uani 1 1 d . . .
C11 C 1.0496(5) 0.8569(5) 0.9194(3) 0.0245(18) Uani 1 1 d . . .
C12 C 1.0538(5) 0.9830(5) 0.8932(3) 0.0235(16) Uani 1 1 d . . .
C13 C 0.7968(6) 1.0085(4) 0.7851(3) 0.0263(18) Uani 1 1 d . . .
C14 C 0.8584(7) 1.0310(5) 0.7470(3) 0.037(2) Uani 1 1 d . . .
H14 H 0.9020 0.9971 0.7339 0.045 Uiso 1 1 calc R . .
C15 C 0.8550(7) 1.1032(5) 0.7288(4) 0.047(3) Uani 1 1 d . . .
H15 H 0.8977 1.1186 0.7036 0.056 Uiso 1 1 calc R . .
C16 C 0.7918(7) 1.1530(5) 0.7461(3) 0.039(2) Uani 1 1 d . . .
H16 H 0.7906 1.2019 0.7323 0.047 Uiso 1 1 calc R . .
C17 C 0.7289(6) 1.1325(5) 0.7841(3) 0.034(2) Uani 1 1 d . . .
C18 C 0.6171(6) 1.1646(5) 0.8465(3) 0.031(2) Uani 1 1 d . . .
C19 C 0.5622(7) 1.2158(5) 0.8723(3) 0.041(3) Uani 1 1 d . . .
H19 H 0.5523 1.2635 0.8576 0.049 Uiso 1 1 calc R . .
C20 C 0.5217(8) 1.1979(6) 0.9191(4) 0.048(3) Uani 1 1 d . . .
H20 H 0.4825 1.2327 0.9353 0.057 Uiso 1 1 calc R . .
C21 C 0.5379(6) 1.1306(5) 0.9421(4) 0.036(2) Uani 1 1 d . . .
H21 H 0.5124 1.1201 0.9748 0.044 Uiso 1 1 calc R . .
C22 C 0.5919(6) 1.0773(5) 0.9174(3) 0.0264(19) Uani 1 1 d . . .
C23 C 0.6277(6) 1.0946(5) 0.8691(3) 0.0265(19) Uani 1 1 d . . .
C24 C 0.7355(6) 1.0610(5) 0.8043(3) 0.0250(19) Uani 1 1 d . . .
C1A C 0.9914(6) 1.0769(5) 1.0043(3) 0.0255(18) Uani 1 1 d . . .
C1B C 0.9050(6) 1.1749(5) 0.9322(3) 0.0268(19) Uani 1 1 d . . .
C1C C 0.8286(6) 0.7346(4) 0.9755(3) 0.0223(17) Uani 1 1 d . . .
C1D C 0.8930(5) 0.8687(4) 1.0246(3) 0.0206(17) Uani 1 1 d . . .
C1E C 0.6858(7) 0.8757(5) 0.7815(3) 0.038(2) Uani 1 1 d . . .
C1F C 0.8770(6) 0.8667(5) 0.7674(3) 0.030(2) Uani 1 1 d . . .
C1G C 0.5826(6) 0.9165(5) 0.9204(3) 0.0225(18) Uani 1 1 d . . .
C1H C 0.5882(6) 0.9995(4) 1.0150(3) 0.027(2) Uani 1 1 d . . .
C2A C 0.9414(6) 1.0892(5) 1.0483(3) 0.034(2) Uani 1 1 d . . .
H2A H 0.8773 1.0927 1.0460 0.040 Uiso 1 1 calc R . .
C2B C 0.8244(7) 1.1971(5) 0.9107(4) 0.034(2) Uani 1 1 d . . .
H2B H 0.7801 1.1604 0.9029 0.041 Uiso 1 1 calc R . .
C2C C 0.7814(6) 0.6987(5) 0.9373(3) 0.033(2) Uani 1 1 d . . .
H2C H 0.7726 0.7226 0.9051 0.039 Uiso 1 1 calc R . .
C2D C 0.9783(5) 0.8842(5) 1.0463(3) 0.0263(17) Uani 1 1 d . . .
H2D H 1.0319 0.8776 1.0266 0.032 Uiso 1 1 calc R . .
C2E C 0.6728(7) 0.8004(5) 0.7881(4) 0.042(2) Uani 1 1 d . . .
H2E H 0.7158 0.7718 0.8067 0.050 Uiso 1 1 calc R . .
C2F C 0.8576(7) 0.8379(5) 0.7185(3) 0.036(2) Uani 1 1 d . . .
H2F H 0.7980 0.8415 0.7048 0.043 Uiso 1 1 calc R . .
C2G C 0.6114(6) 0.8451(5) 0.9347(3) 0.029(2) Uani 1 1 d . . .
H2G H 0.6594 0.8389 0.9587 0.035 Uiso 1 1 calc R . .
C2H C 0.6425(6) 1.0260(5) 1.0552(3) 0.038(2) Uani 1 1 d . . .
H2H H 0.7033 1.0406 1.0486 0.045 Uiso 1 1 calc R . .
C3A C 0.9831(7) 1.0964(5) 1.0954(4) 0.040(2) Uani 1 1 d . . .
H3A H 0.9486 1.1062 1.1256 0.047 Uiso 1 1 calc R . .
C3B C 0.8050(7) 1.2704(5) 0.9001(4) 0.046(3) Uani 1 1 d . . .
H3B H 0.7486 1.2842 0.8852 0.055 Uiso 1 1 calc R . .
C3C C 0.7467(6) 0.6289(5) 0.9448(4) 0.040(2) Uani 1 1 d . . .
H3C H 0.7163 0.6038 0.9176 0.048 Uiso 1 1 calc R . .
C3D C 0.9833(6) 0.9093(5) 1.0968(3) 0.034(2) Uani 1 1 d . . .
H3D H 1.0407 0.9188 1.1120 0.040 Uiso 1 1 calc R . .
C3E C 0.5955(8) 0.7665(8) 0.7672(5) 0.062(3) Uani 1 1 d . . .
H3E H 0.5881 0.7142 0.7698 0.074 Uiso 1 1 calc R . .
C3F C 0.9264(8) 0.8038(5) 0.6901(3) 0.040(2) Uani 1 1 d . . .
H3F H 0.9135 0.7855 0.6566 0.048 Uiso 1 1 calc R . .
C3G C 0.5691(7) 0.7837(5) 0.9135(4) 0.036(2) Uani 1 1 d . . .
H3G H 0.5884 0.7352 0.9228 0.043 Uiso 1 1 calc R . .
C3H C 0.6074(7) 1.0308(5) 1.1050(4) 0.040(2) Uani 1 1 d . . .
H3H H 0.6445 1.0478 1.1325 0.048 Uiso 1 1 calc R . .
C4A C 1.0744(9) 1.0891(5) 1.0979(4) 0.050(3) Uani 1 1 d . . .
H4A H 1.1033 1.0927 1.1305 0.060 Uiso 1 1 calc R . .
C4B C 0.8706(7) 1.3242(5) 0.9119(4) 0.040(2) Uani 1 1 d . . .
H4B H 0.8590 1.3751 0.9049 0.047 Uiso 1 1 calc R . .
C4C C 0.7562(6) 0.5955(5) 0.9921(4) 0.039(2) Uani 1 1 d . . .
H4C H 0.7294 0.5483 0.9981 0.047 Uiso 1 1 calc R . .
C4D C 0.9036(7) 0.9206(5) 1.1256(3) 0.037(2) Uani 1 1 d . . .
H4D H 0.9072 0.9370 1.1603 0.044 Uiso 1 1 calc R . .
C4E C 0.5293(9) 0.8092(10) 0.7426(4) 0.071(4) Uani 1 1 d . . .
H4E H 0.4756 0.7869 0.7296 0.086 Uiso 1 1 calc R . .
C4F C 1.0111(7) 0.7966(6) 0.7095(4) 0.044(3) Uani 1 1 d . . .
H4F H 1.0564 0.7721 0.6898 0.052 Uiso 1 1 calc R . .
C4G C 0.4986(7) 0.7928(5) 0.8786(4) 0.039(2) Uani 1 1 d . . .
H4G H 0.4691 0.7505 0.8645 0.047 Uiso 1 1 calc R . .
C4H C 0.5187(6) 1.0108(5) 1.1140(4) 0.040(2) Uani 1 1 d . . .
H4H H 0.4944 1.0147 1.1477 0.048 Uiso 1 1 calc R . .
C5A C 1.1272(7) 1.0766(5) 1.0547(4) 0.047(3) Uani 1 1 d . . .
H5A H 1.1913 1.0727 1.0573 0.057 Uiso 1 1 calc R . .
C5B C 0.9507(6) 1.3036(5) 0.9331(3) 0.031(2) Uani 1 1 d . . .
H5B H 0.9947 1.3404 0.9411 0.037 Uiso 1 1 calc R . .
C5C C 0.8047(6) 0.6302(5) 1.0309(3) 0.035(2) Uani 1 1 d . . .
H5C H 0.8139 0.6057 1.0628 0.042 Uiso 1 1 calc R . .
C5D C 0.8212(6) 0.9079(5) 1.1034(3) 0.034(2) Uani 1 1 d . . .
H5D H 0.7678 0.9173 1.1228 0.041 Uiso 1 1 calc R . .
C5E C 0.5435(7) 0.8834(9) 0.7378(4) 0.062(4) Uani 1 1 d . . .
H5E H 0.4991 0.9125 0.7207 0.074 Uiso 1 1 calc R . .
C5F C 1.0330(7) 0.8243(7) 0.7580(4) 0.051(3) Uani 1 1 d . . .
H5F H 1.0929 0.8195 0.7711 0.061 Uiso 1 1 calc R . .
C5G C 0.4719(6) 0.8620(6) 0.8646(3) 0.042(3) Uani 1 1 d . . .
H5G H 0.4234 0.8674 0.8408 0.051 Uiso 1 1 calc R . .
C5H C 0.4641(6) 0.9848(5) 1.0739(3) 0.034(2) Uani 1 1 d . . .
H5H H 0.4031 0.9710 1.0807 0.040 Uiso 1 1 calc R . .
C6A C 1.0844(6) 1.0698(5) 1.0075(4) 0.036(2) Uani 1 1 d . . .
H6A H 1.1190 1.0603 0.9773 0.043 Uiso 1 1 calc R . .
C6B C 0.9693(6) 1.2293(4) 0.9435(3) 0.0287(19) Uani 1 1 d . . .
H6B H 1.0258 1.2157 0.9584 0.034 Uiso 1 1 calc R . .
C6C C 0.8387(5) 0.6986(5) 1.0232(3) 0.0269(19) Uani 1 1 d . . .
H6C H 0.8700 0.7230 1.0504 0.032 Uiso 1 1 calc R . .
C6D C 0.8134(5) 0.8819(5) 1.0540(3) 0.0324(18) Uani 1 1 d . . .
H6D H 0.7553 0.8729 1.0395 0.039 Uiso 1 1 calc R . .
C6E C 0.6196(7) 0.9181(6) 0.7567(3) 0.043(2) Uani 1 1 d . . .
H6E H 0.6271 0.9703 0.7530 0.051 Uiso 1 1 calc R . .
C6F C 0.9650(6) 0.8597(6) 0.7875(4) 0.042(3) Uani 1 1 d . . .
H6F H 0.9787 0.8785 0.8207 0.050 Uiso 1 1 calc R . .
C6G C 0.5139(6) 0.9255(5) 0.8843(3) 0.032(2) Uani 1 1 d . . .
H6G H 0.4960 0.9736 0.8732 0.038 Uiso 1 1 calc R . .
C6H C 0.4980(6) 0.9791(5) 1.0250(3) 0.0295(19) Uani 1 1 d . . .
H6H H 0.4606 0.9614 0.9978 0.035 Uiso 1 1 calc R . .
N3 N 0.2872(13) 0.8591(7) 0.7470(6) 0.129(4) Uani 1 1 d . . .
O3 O 0.3139(5) 0.8387(4) 0.7048(3) 0.0508(19) Uani 1 1 d . . .
O4 O 0.2873(5) 0.8205(4) 0.7856(3) 0.0529(19) Uani 1 1 d . . .
O5 O 0.2580(10) 0.9197(6) 0.7512(4) 0.129(4) Uani 1 1 d . . .
N4 N 0.1889(15) 0.9181(15) 0.4054(15) 0.229(9) Uani 1 1 d . . .
O6 O 0.2173(14) 0.9050(12) 0.4445(8) 0.230(12) Uani 1 1 d D . .
O7 O 0.1840(11) 0.8527(8) 0.3672(6) 0.162(6) Uani 1 1 d D . .
O8 O 0.1518(9) 0.9668(8) 0.3822(8) 0.229(9) Uani 1 1 d D . .
C25 C 0.3717(13) 0.8474(10) 0.1902(5) 0.095(6) Uani 1 1 d . . .
H25A H 0.4029 0.8911 0.2041 0.143 Uiso 1 1 calc R . .
H25B H 0.3970 0.8351 0.1564 0.143 Uiso 1 1 calc R . .
H25C H 0.3800 0.8053 0.2137 0.143 Uiso 1 1 calc R . .
O9 O 0.2795(11) 0.8628(7) 0.1852(5) 0.131(5) Uani 1 1 d . . .
H9A H 0.2692 0.9065 0.1950 0.170 Uiso 1 1 calc R . .
C26 C 0.1651(9) 0.8984(7) 0.2669(4) 0.069(4) Uani 1 1 d D . .
H26A H 0.1956 0.8824 0.2353 0.103 Uiso 1 1 calc R . .
H26B H 0.1476 0.8546 0.2870 0.103 Uiso 1 1 calc R . .
H26C H 0.2064 0.9294 0.2872 0.103 Uiso 1 1 calc R . .
O10 O 0.0833(13) 0.9416(9) 0.2536(15) 0.38(2) Uani 1 1 d D . .
H10 H 0.0680 0.9677 0.2789 0.496 Uiso 1 1 calc R . .
O11 O 1.2471(17) 1.2858(17) 0.8998(9) 0.44(2) Uani 1 1 d DU . .
H11 H 1.2938 1.3117 0.9040 0.568 Uiso 1 1 calc R . .
C27 C 1.2177(18) 1.2554(12) 0.9500(15) 0.26(2) Uani 1 1 d DU . .
H27A H 1.1770 1.2132 0.9443 0.391 Uiso 1 1 calc R . .
H27B H 1.1857 1.2940 0.9695 0.391 Uiso 1 1 calc R . .
H27C H 1.2709 1.2389 0.9695 0.391 Uiso 1 1 calc R . .
O12 O 0.2786(9) 1.0170(7) 0.1476(5) 0.104(3) Uani 1 1 d D . .
H12A H 0.249(7) 0.987(5) 0.167(4) 0.050 Uiso 1 1 d D . .
H12B H 0.313(6) 1.032(6) 0.172(3) 0.050 Uiso 1 1 d D . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Au1 P4 160.38(7) . . ?
P1 Au1 Au2 103.87(5) . . ?
P4 Au1 Au2 92.32(5) . . ?
P3 Au2 P2 160.93(7) . . ?
P3 Au2 Au1 105.32(5) . . ?
P2 Au2 Au1 91.65(5) . . ?
C1 P1 C1B 104.0(4) . . ?
C1 P1 C1A 105.5(4) . . ?
C1B P1 C1A 104.2(4) . . ?
C1 P1 Au1 120.4(3) . . ?
C1B P1 Au1 107.2(3) . . ?
C1A P1 Au1 114.0(3) . . ?
C10 P2 C1D 108.0(4) . . ?
C10 P2 C1C 105.4(4) . . ?
C1D P2 C1C 105.3(4) . . ?
C10 P2 Au2 101.8(3) . . ?
C1D P2 Au2 122.9(3) . . ?
C1C P2 Au2 112.1(3) . . ?
C1E P3 C13 106.6(4) . . ?
C1E P3 C1F 104.0(4) . . ?
C13 P3 C1F 103.9(4) . . ?
C1E P3 Au2 114.3(3) . . ?
C13 P3 Au2 119.9(3) . . ?
C1F P3 Au2 106.4(3) . . ?
C22 P4 C1G 106.9(4) . . ?
C22 P4 C1H 106.0(4) . . ?
C1G P4 C1H 104.8(4) . . ?
C22 P4 Au1 102.4(3) . . ?
C1G P4 Au1 122.3(3) . . ?
C1H P4 Au1 113.3(3) . . ?
C6 N1 C5 119.1(7) . . ?
C6 N1 H1N 120.4 . . ?
C5 N1 H1N 120.4 . . ?
C17 N2 C18 117.9(7) . . ?
C17 N2 H2N 121.0 . . ?
C18 N2 H2N 121.0 . . ?
C12 O1 C11 115.6(6) . . ?
C24 O2 C23 117.4(6) . . ?
C2 C1 C12 116.8(7) . . ?
C2 C1 P1 120.9(7) . . ?
C12 C1 P1 122.2(6) . . ?
C3 C2 C1 119.8(9) . . ?
C3 C2 H2 120.1 . . ?
C1 C2 H2 120.1 . . ?
C4 C3 C2 121.0(9) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C3 C4 C5 120.3(8) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C12 C5 C4 119.2(8) . . ?
C12 C5 N1 119.0(8) . . ?
C4 C5 N1 121.7(8) . . ?
N1 C6 C11 118.3(7) . . ?
N1 C6 C7 122.5(7) . . ?
C11 C6 C7 119.2(8) . . ?
C8 C7 C6 119.0(8) . . ?
C8 C7 H7 120.5 . . ?
C6 C7 H7 120.5 . . ?
C9 C8 C7 121.9(8) . . ?
C9 C8 H8 119.1 . . ?
C7 C8 H8 119.1 . . ?
C8 C9 C10 120.0(8) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C11 C10 C9 117.2(7) . . ?
C11 C10 P2 119.4(6) . . ?
C9 C10 P2 122.4(6) . . ?
C6 C11 C10 122.2(8) . . ?
C6 C11 O1 121.0(7) . . ?
C10 C11 O1 116.8(7) . . ?
C5 C12 O1 121.3(7) . . ?
C5 C12 C1 122.6(8) . . ?
O1 C12 C1 116.1(7) . . ?
C24 C13 C14 118.4(7) . . ?
C24 C13 P3 120.6(6) . . ?
C14 C13 P3 120.9(6) . . ?
C15 C14 C13 119.3(8) . . ?
C15 C14 H14 120.4 . . ?
C13 C14 H14 120.4 . . ?
C16 C15 C14 121.9(9) . . ?
C16 C15 H15 119.1 . . ?
C14 C15 H15 119.1 . . ?
C15 C16 C17 120.5(8) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
N2 C17 C24 120.7(8) . . ?
N2 C17 C16 121.7(8) . . ?
C24 C17 C16 117.5(8) . . ?
N2 C18 C19 123.3(8) . . ?
N2 C18 C23 119.5(8) . . ?
C19 C18 C23 117.2(8) . . ?
C20 C19 C18 121.0(9) . . ?
C20 C19 H19 119.5 . . ?
C18 C19 H19 119.5 . . ?
C21 C20 C19 120.7(9) . . ?
C21 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C20 C21 C22 120.3(9) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C23 C22 C21 118.2(8) . . ?
C23 C22 P4 118.0(7) . . ?
C21 C22 P4 122.7(6) . . ?
C22 C23 C18 122.4(8) . . ?
C22 C23 O2 117.1(7) . . ?
C18 C23 O2 120.5(7) . . ?
C17 C24 C13 122.2(8) . . ?
C17 C24 O2 119.8(7) . . ?
C13 C24 O2 118.0(7) . . ?
C2A C1A C6A 119.9(8) . . ?
C2A C1A P1 116.3(6) . . ?
C6A C1A P1 123.7(7) . . ?
C2B C1B C6B 118.1(8) . . ?
C2B C1B P1 121.1(6) . . ?
C6B C1B P1 120.7(7) . . ?
C2C C1C C6C 118.3(7) . . ?
C2C C1C P2 120.1(6) . . ?
C6C C1C P2 121.4(6) . . ?
C2D C1D C6D 119.4(7) . . ?
C2D C1D P2 121.3(6) . . ?
C6D C1D P2 119.0(6) . . ?
C2E C1E C6E 119.9(10) . . ?
C2E C1E P3 115.9(8) . . ?
C6E C1E P3 124.2(8) . . ?
C2F C1F C6F 119.4(8) . . ?
C2F C1F P3 121.7(7) . . ?
C6F C1F P3 118.9(6) . . ?
C6G C1G C2G 120.4(8) . . ?
C6G C1G P4 120.5(7) . . ?
C2G C1G P4 119.1(6) . . ?
C2H C1H C6H 119.6(7) . . ?
C2H C1H P4 118.8(7) . . ?
C6H C1H P4 121.5(6) . . ?
C1A C2A C3A 120.9(9) . . ?
C1A C2A H2A 119.5 . . ?
C3A C2A H2A 119.5 . . ?
C1B C2B C3B 122.6(8) . . ?
C1B C2B H2B 118.7 . . ?
C3B C2B H2B 118.7 . . ?
C3C C2C C1C 121.1(8) . . ?
C3C C2C H2C 119.4 . . ?
C1C C2C H2C 119.4 . . ?
C3D C2D C1D 119.4(8) . . ?
C3D C2D H2D 120.3 . . ?
C1D C2D H2D 120.3 . . ?
C1E C2E C3E 119.5(11) . . ?
C1E C2E H2E 120.3 . . ?
C3E C2E H2E 120.3 . . ?
C3F C2F C1F 119.6(9) . . ?
C3F C2F H2F 120.2 . . ?
C1F C2F H2F 120.2 . . ?
C3G C2G C1G 119.3(8) . . ?
C3G C2G H2G 120.4 . . ?
C1G C2G H2G 120.4 . . ?
C3H C2H C1H 120.0(9) . . ?
C3H C2H H2H 120.0 . . ?
C1H C2H H2H 120.0 . . ?
C4A C3A C2A 118.5(9) . . ?
C4A C3A H3A 120.8 . . ?
C2A C3A H3A 120.8 . . ?
C2B C3B C4B 118.3(9) . . ?
C2B C3B H3B 120.9 . . ?
C4B C3B H3B 120.9 . . ?
C2C C3C C4C 119.4(9) . . ?
C2C C3C H3C 120.3 . . ?
C4C C3C H3C 120.3 . . ?
C2D C3D C4D 120.2(8) . . ?
C2D C3D H3D 119.9 . . ?
C4D C3D H3D 119.9 . . ?
C4E C3E C2E 120.3(12) . . ?
C4E C3E H3E 119.8 . . ?
C2E C3E H3E 119.8 . . ?
C4F C3F C2F 121.1(8) . . ?
C4F C3F H3F 119.5 . . ?
C2F C3F H3F 119.5 . . ?
C2G C3G C4G 120.2(9) . . ?
C2G C3G H3G 119.9 . . ?
C4G C3G H3G 119.9 . . ?
C4H C3H C2H 119.5(9) . . ?
C4H C3H H3H 120.2 . . ?
C2H C3H H3H 120.2 . . ?
C3A C4A C5A 122.5(9) . . ?
C3A C4A H4A 118.8 . . ?
C5A C4A H4A 118.8 . . ?
C5B C4B C3B 120.1(8) . . ?
C5B C4B H4B 120.0 . . ?
C3B C4B H4B 120.0 . . ?
C3C C4C C5C 120.4(8) . . ?
C3C C4C H4C 119.8 . . ?
C5C C4C H4C 119.8 . . ?
C5D C4D C3D 119.7(8) . . ?
C5D C4D H4D 120.1 . . ?
C3D C4D H4D 120.1 . . ?
C5E C4E C3E 118.4(11) . . ?
C5E C4E H4E 120.8 . . ?
C3E C4E H4E 120.8 . . ?
C3F C4F C5F 121.1(8) . . ?
C3F C4F H4F 119.5 . . ?
C5F C4F H4F 119.5 . . ?
C5G C4G C3G 120.1(9) . . ?
C5G C4G H4G 120.0 . . ?
C3G C4G H4G 120.0 . . ?
C3H C4H C5H 120.6(9) . . ?
C3H C4H H4H 119.7 . . ?
C5H C4H H4H 119.7 . . ?
C6A C5A C4A 118.4(9) . . ?
C6A C5A H5A 120.8 . . ?
C4A C5A H5A 120.8 . . ?
C4B C5B C6B 121.0(8) . . ?
C4B C5B H5B 119.5 . . ?
C6B C5B H5B 119.5 . . ?
C6C C5C C4C 119.9(8) . . ?
C6C C5C H5C 120.0 . . ?
C4C C5C H5C 120.0 . . ?
C4D C5D C6D 121.8(8) . . ?
C4D C5D H5D 119.1 . . ?
C6D C5D H5D 119.1 . . ?
C4E C5E C6E 122.7(12) . . ?
C4E C5E H5E 118.6 . . ?
C6E C5E H5E 118.6 . . ?
C4F C5F C6F 119.1(9) . . ?
C4F C5F H5F 120.4 . . ?
C6F C5F H5F 120.4 . . ?
C4G C5G C6G 121.6(9) . . ?
C4G C5G H5G 119.2 . . ?
C6G C5G H5G 119.2 . . ?
C6H C5H C4H 120.4(8) . . ?
C6H C5H H5H 119.8 . . ?
C4H C5H H5H 119.8 . . ?
C1A C6A C5A 119.9(9) . . ?
C1A C6A H6A 120.1 . . ?
C5A C6A H6A 120.1 . . ?
C5B C6B C1B 119.9(8) . . ?
C5B C6B H6B 120.0 . . ?
C1B C6B H6B 120.0 . . ?
C5C C6C C1C 120.7(8) . . ?
C5C C6C H6C 119.6 . . ?
C1C C6C H6C 119.6 . . ?
C5D C6D C1D 119.4(8) . . ?
C5D C6D H6D 120.3 . . ?
C1D C6D H6D 120.3 . . ?
C5E C6E C1E 119.1(11) . . ?
C5E C6E H6E 120.5 . . ?
C1E C6E H6E 120.5 . . ?
C1F C6F C5F 119.7(9) . . ?
C1F C6F H6F 120.1 . . ?
C5F C6F H6F 120.1 . . ?
C1G C6G C5G 118.3(9) . . ?
C1G C6G H6G 120.9 . . ?
C5G C6G H6G 120.9 . . ?
C5H C6H C1H 119.8(8) . . ?
C5H C6H H6H 120.1 . . ?
C1H C6H H6H 120.1 . . ?
O5 N3 O4 116.9(12) . . ?
O5 N3 O3 118.6(13) . . ?
O4 N3 O3 124.5(11) . . ?
O6 N4 O8 141(4) . . ?
O6 N4 O7 116(2) . . ?
O8 N4 O7 102(3) . . ?
O9 C25 H25A 109.5 . . ?
O9 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
O9 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C25 O9 H9A 109.5 . . ?
O10 C26 H26A 109.5 . . ?
O10 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
O10 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C26 O10 H10 109.5 . . ?
C27 O11 H11 109.5 . . ?
O11 C27 H27A 109.5 . . ?
O11 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
O11 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
H12A O12 H12B 93(10) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 P1 2.314(2) . ?
Au1 P4 2.325(2) . ?
Au1 Au2 2.8622(5) . ?
Au2 P3 2.315(2) . ?
Au2 P2 2.326(2) . ?
P1 C1 1.809(8) . ?
P1 C1B 1.821(8) . ?
P1 C1A 1.821(8) . ?
P2 C10 1.801(8) . ?
P2 C1D 1.814(8) . ?
P2 C1C 1.823(8) . ?
P3 C1E 1.805(10) . ?
P3 C13 1.809(8) . ?
P3 C1F 1.810(9) . ?
P4 C22 1.801(9) . ?
P4 C1G 1.808(8) . ?
P4 C1H 1.825(8) . ?
N1 C6 1.375(10) . ?
N1 C5 1.402(11) . ?
N1 H1N 0.8800 . ?
N2 C17 1.385(11) . ?
N2 C18 1.397(11) . ?
N2 H2N 0.8800 . ?
O1 C12 1.400(9) . ?
O1 C11 1.400(10) . ?
O2 C24 1.399(9) . ?
O2 C23 1.400(10) . ?
C1 C2 1.400(12) . ?
C1 C12 1.414(11) . ?
C2 C3 1.389(13) . ?
C2 H2 0.9500 . ?
C3 C4 1.356(14) . ?
C3 H3 0.9500 . ?
C4 C5 1.390(12) . ?
C4 H4 0.9500 . ?
C5 C12 1.343(11) . ?
C6 C11 1.376(11) . ?
C6 C7 1.405(11) . ?
C7 C8 1.380(13) . ?
C7 H7 0.9500 . ?
C8 C9 1.367(12) . ?
C8 H8 0.9500 . ?
C9 C10 1.426(11) . ?
C9 H9 0.9500 . ?
C10 C11 1.394(11) . ?
C13 C24 1.399(11) . ?
C13 C14 1.403(11) . ?
C14 C15 1.384(13) . ?
C14 H14 0.9500 . ?
C15 C16 1.369(13) . ?
C15 H15 0.9500 . ?
C16 C17 1.404(12) . ?
C16 H16 0.9500 . ?
C17 C24 1.394(12) . ?
C18 C19 1.398(12) . ?
C18 C23 1.399(12) . ?
C19 C20 1.392(13) . ?
C19 H19 0.9500 . ?
C20 C21 1.372(13) . ?
C20 H20 0.9500 . ?
C21 C22 1.402(12) . ?
C21 H21 0.9500 . ?
C22 C23 1.399(11) . ?
C1A C2A 1.376(12) . ?
C1A C6A 1.380(12) . ?
C1B C2B 1.372(12) . ?
C1B C6B 1.396(12) . ?
C1C C2C 1.374(11) . ?
C1C C6C 1.408(11) . ?
C1D C2D 1.405(11) . ?
C1D C6D 1.419(11) . ?
C1E C2E 1.380(13) . ?
C1E C6E 1.395(13) . ?
C1F C2F 1.402(12) . ?
C1F C6F 1.404(12) . ?
C1G C6G 1.391(12) . ?
C1G C2G 1.404(12) . ?
C1H C2H 1.399(12) . ?
C1H C6H 1.403(12) . ?
C2A C3A 1.377(12) . ?
C2A H2A 0.9500 . ?
C2B C3B 1.379(12) . ?
C2B H2B 0.9500 . ?
C2C C3C 1.371(12) . ?
C2C H2C 0.9500 . ?
C2D C3D 1.390(12) . ?
C2D H2D 0.9500 . ?
C2E C3E 1.403(15) . ?
C2E H2E 0.9500 . ?
C2F C3F 1.396(13) . ?
C2F H2F 0.9500 . ?
C2G C3G 1.383(12) . ?
C2G H2G 0.9500 . ?
C2H C3H 1.396(12) . ?
C2H H2H 0.9500 . ?
C3A C4A 1.354(15) . ?
C3A H3A 0.9500 . ?
C3B C4B 1.402(13) . ?
C3B H3B 0.9500 . ?
C3C C4C 1.374(14) . ?
C3C H3C 0.9500 . ?
C3D C4D 1.408(13) . ?
C3D H3D 0.9500 . ?
C3E C4E 1.396(19) . ?
C3E H3E 0.9500 . ?
C3F C4F 1.354(14) . ?
C3F H3F 0.9500 . ?
C3G C4G 1.390(14) . ?
C3G H3G 0.9500 . ?
C3H C4H 1.376(13) . ?
C3H H3H 0.9500 . ?
C4A C5A 1.385(16) . ?
C4A H4A 0.9500 . ?
C4B C5B 1.355(13) . ?
C4B H4B 0.9500 . ?
C4C C5C 1.385(13) . ?
C4C H4C 0.9500 . ?
C4D C5D 1.363(13) . ?
C4D H4D 0.9500 . ?
C4E C5E 1.36(2) . ?
C4E H4E 0.9500 . ?
C4F C5F 1.393(14) . ?
C4F H4F 0.9500 . ?
C4G C5G 1.356(14) . ?
C4G H4G 0.9500 . ?
C4H C5H 1.396(13) . ?
C4H H4H 0.9500 . ?
C5A C6A 1.384(13) . ?
C5A H5A 0.9500 . ?
C5B C6B 1.391(11) . ?
C5B H5B 0.9500 . ?
C5C C6C 1.345(12) . ?
C5C H5C 0.9500 . ?
C5D C6D 1.373(11) . ?
C5D H5D 0.9500 . ?
C5E C6E 1.376(15) . ?
C5E H5E 0.9500 . ?
C5F C6F 1.413(13) . ?
C5F H5F 0.9500 . ?
C5G C6G 1.397(13) . ?
C5G H5G 0.9500 . ?
C5H C6H 1.370(11) . ?
C5H H5H 0.9500 . ?
C6A H6A 0.9500 . ?
C6B H6B 0.9500 . ?
C6C H6C 0.9500 . ?
C6D H6D 0.9500 . ?
C6E H6E 0.9500 . ?
C6F H6F 0.9500 . ?
C6G H6G 0.9500 . ?
C6H H6H 0.9500 . ?
N3 O5 1.179(13) . ?
N3 O4 1.219(14) . ?
N3 O3 1.221(13) . ?
N4 O6 1.12(4) . ?
N4 O8 1.20(2) . ?
N4 O7 1.54(4) . ?
C25 O9 1.394(19) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
O9 H9A 0.8400 . ?
C26 O10 1.475(15) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
O10 H10 0.8400 . ?
O11 C27 1.479(19) . ?
O11 H11 0.8400 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
O12 H12A 0.859(10) . ?
O12 H12B 0.854(10) . ?
